esta.grrmBag.output_grrm_TS
¶
grrm class to extract the xyz file/files from the GRRM17 TS.log file
grrm
¶
gauss class to extract the xyz file/files from the GRRM17 log file
get_atomic_positions()
¶
not called in case of TS list.log ..........
get atomic positiions and atomic labels from *_P[0-nproc].log file of GRRM17
get_all_atomic_positions_from_TS_list()
¶
get xyz files: atomic positions and atomic labels from "*_TS_list.log" file of GRRM17
get_xyz_file()
¶
get xyz file by reading the atomic positions and atomic labels:
return:
outfile: write data in xyz file specified by name outfile
get_all_xyz_file(comment=None)
¶
get all xyz file by reading the atomic positions and atomic labels:
return:
outfile: write data in xyz file specified by name outfile
get_all_xyz_in_a_file(comment=None)
¶
get all xyz file by reading the atomic positions and atomic labels:
return:
outfile: write data in a single xyz file specified by name outfile
here outfile = prefix+""+'all'+'.xyz'
get_energy()
¶
get Energy from *_TS_list.log file of all TS structures